ChemSpider 2D Image | N-glycoloyl-alpha-neuraminic acid | C11H19NO10

N-glycoloyl-α-neuraminic acid

  • Molecular FormulaC11H19NO10
  • Average mass325.269 Da
  • Monoisotopic mass325.100891 Da
  • ChemSpider ID8015977

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(6R)-3,5-Dideoxy-5-(glycoloylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranosonic acid [ACD/IUPAC Name]
(6R)-3,5-Didesoxy-5-(glycoloylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranosonsäure [German] [ACD/IUPAC Name]
Acide (6R)-3,5-didésoxy-5-[(2-hydroxyacétyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-thréo-hex-2-ulopyranosonique [French] [ACD/IUPAC Name]
D-glycero-α-D-galacto-2-Nonulopyranosonic acid, 3,5-dideoxy-5-[(2-hydroxyacetyl)amino]- [ACD/Index Name]
N-glycoloyl-α-neuraminic acid
3,5-dideoxy-5-(glycoloylamino)-D-glycero-α-D-galacto-non-2-ulopyranosonic acid
3,5-Dideoxy-5-[(Hydroxyacetyl)amino]-D-Glycero-α-D-Galacto-Non-2-Ulopyranosonic Acid
Methyl 3,5-Dideoxy-5-[(Hydroxyacetyl)amino]-D-Glycero-α-D-Galacto-Non-2-Ulopyranosidonic Acid
MN0
Neu5Gca
More...
  • Miscellaneous

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 884.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.0±6.0 kJ/mol
Flash Point: 488.6±34.3 °C
Index of Refraction: 1.645
Molar Refractivity: 67.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -3.46
ACD/LogD (pH 5.5): -6.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 197 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 113.5±5.0 dyne/cm
Molar Volume: 185.4±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-018  (Modified Grain method)
    Subcooled liquid VP: 1.04E-015 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.517E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.72  (KowWin est)
  Log Kaw used:  -17.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1379
   Biowin2 (Non-Linear Model)     :   0.8967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3698  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4535  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9816
   Biowin6 (MITI Non-Linear Model):   0.7263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2459
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.39E-013 Pa (1.04E-015 mm Hg)
  Log Koa (Koawin est  ): 11.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+007 
       Octanol/air (Koa) model:  0.0571 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.821 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.1085 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -5.72 (estimated)

 Volatilization from Water:
    Henry LC:  2E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.28E+015  hours   (2.2E+014 days)
    Half-Life from Model Lake :  5.76E+016  hours   (2.4E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0113          3.29         1000       
   Water     34.6            208          1000       
   Soil      65.3            416          1000       
   Sediment  0.0599          1.87e+003    0          
     Persistence Time: 383 hr

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